Naphthalene-1,4-dicarbonitrile

HCID 76414

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Basic information

CAS: 3029-30-9
Standard SMILES: N#Cc1ccc(C#N)c2ccccc12
InChIKey: BENSWQOUPJQWMU-UHFFFAOYSA-N
Molecular formula: C12H6N2
Average molar mass: 178.19 g/mol
Monoisotopic mass: 178.05309819

Names & identifiers

Preferred name: Naphthalene-1,4-dicarbonitrile
IUPAC: naphthalene-1,4-dicarbonitrile
English name: 1,4-Dicyanonaphthalene
Molecular formula: C12H6N2
Molecular weight: 178.19

Names & synonyms

Naphthalene-1,4-dicarbonitrile3029-30-91,4-NaphthalenedicarbonitrileEINECS 221-197-1DTXSID00184374NSC 128542RefChem:831854DTXCID10106865221-197-11,4-DicyanonaphthaleneMFCD03093626HP6DS2Q5U8

Show more names

1,4-Dcyanonaphthalene1,4-Dicyanonaphthalene>Naphthalin-1,4-dicarbonitril1,4-NphthalenedicarbonitrileNAPHTHALENE-1,4-DICARBONITRILE, 98+%

NSC-128542NSC128542UNII-HP6DS2Q5U8ghl.PD_Mitscher_leg0.246SCHEMBL151936SCHEMBL4940405SCHEMBL29489135AKOS022505305

Database identifiers

CAS: 3029-30-9
PubChem CID: 76414
DTXSID: DTXSID00184374
UNII: HP6DS2Q5U8
EC Number: 221-197-1
Nikkaji: J205.334I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 271

Physicochemical properties

Melting point: 209 · 209-211°C
Boiling point: 401.2 · 401.2±28.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
form: powder to crystal
color: White to Orange to Green
BRN: 1870226 · 1870226
FDA UNII: 6 DS2Q5U8 · HP6DS2Q5U8
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 302 · H302
Precautionary statements: 280 f · P280f
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-36/37/39
RIDADR: 3276 · 3276
HS Code: 2926.9 · 2926.90.4801
HazardClass: 6.1 · 6.1
PackingGroup: III
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 37.5% (3 of 8) of reports.

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23987

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Safety data

ridadr: 3276
hs_code: 2926.90.4801
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07
safety_code: 22-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P280f

Chemistry & industry

Applications

Uses1,4-Dicyanonaphthalene is used in biological studies as electron transfer mechanism of nucleic acid precursors and ctDNA with protein enzymes and several fluorescence probes in both static and excited states.